(3aR,6aR)-2-cyclopentyl-N-[3-(pyridin-4-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 405851
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCCc1ccncc1
• InChI: InChI=1S/C20H30N4O/c25-19(23-9-3-4-16-7-10-21-11-8-16)20-14-22-12-17(20)13-24(15-20)18-5-1-2-6-18/h7-8,10-11,17-18,22H,1-6,9,12-15H2,(H,23,25)/t17-,20-/m1/s1
• InChIKey: PIHZLXLFVAAFTG-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-N-[3-(pyridin-4-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-N-[3-(pyridin-4-yl)propyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-N-(3-pyridin-4-ylpropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4939766
• LogD (pH = 7.4): -3.7426503
• Log P: 1.0754545
• Molar Refractivity: 99.3068 cm^3
• Polarizability: 39.129173 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -2.55
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6